Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations

Autores
Aguiar, Julio C.; Di Rocco, Hector Omar; Mitnik, Dario Marcelo
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Experimental analysis of isotropic Compton profiles for beryllium, aluminum and titanium was performed to assess the radial core wavefunctions and pseudo-orbitals for valence electrons generated using a generalized gradient approximation based on norm-conserving pseudo-potential calculations. Compton profiles for the different core and valence electron shells are presented in tabulated electron momentum transfer values from q=0 to 9 a.u. Derivatives of the Compton profiles were also calculated to identify the Fermi momenta. Comparison of our results to previous experimental and theoretical calculations shows acceptable agreement in most cases. Our findings indicate that the Compton profiles for Be, Al and Ti are reasonably well described within the generalized gradient approximation.
Fil: Aguiar, Julio C.. Autoridad Regulatoria Nuclear; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Fisica Arroyo Seco; Argentina
Fil: Di Rocco, Hector Omar. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Fisica Arroyo Seco; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tandil. Centro de Investigaciones en Física e Ingeniería del Centro de la Provincia de Buenos Aires; Argentina
Fil: Mitnik, Dario Marcelo. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina
Materia
Compton
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/7078
Acceder
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spelling Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculationsAguiar, Julio C.Di Rocco, Hector OmarMitnik, Dario MarceloComptonhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Experimental analysis of isotropic Compton profiles for beryllium, aluminum and titanium was performed to assess the radial core wavefunctions and pseudo-orbitals for valence electrons generated using a generalized gradient approximation based on norm-conserving pseudo-potential calculations. Compton profiles for the different core and valence electron shells are presented in tabulated electron momentum transfer values from q=0 to 9 a.u. Derivatives of the Compton profiles were also calculated to identify the Fermi momenta. Comparison of our results to previous experimental and theoretical calculations shows acceptable agreement in most cases. Our findings indicate that the Compton profiles for Be, Al and Ti are reasonably well described within the generalized gradient approximation.Fil: Aguiar, Julio C.. Autoridad Regulatoria Nuclear; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Fisica Arroyo Seco; ArgentinaFil: Di Rocco, Hector Omar. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Fisica Arroyo Seco; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tandil. Centro de Investigaciones en Física e Ingeniería del Centro de la Provincia de Buenos Aires; ArgentinaFil: Mitnik, Dario Marcelo. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; ArgentinaElsevier2013-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/7078Aguiar, Julio C.; Di Rocco, Hector Omar; Mitnik, Dario Marcelo; Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations; Elsevier; Journal of Physics and Chemistry of Solids; 74; 10; 7-2013; 1341-13480022-3697enginfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jpcs.2013.04.018info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022369713001790info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:57:28Zoai:ri.conicet.gov.ar:11336/7078instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:57:28.999CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
title Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
spellingShingle Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
Aguiar, Julio C.
Compton
title_short Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
title_full Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
title_fullStr Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
title_full_unstemmed Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
title_sort Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
dc.creator.none.fl_str_mv Aguiar, Julio C.
Di Rocco, Hector Omar
Mitnik, Dario Marcelo
author Aguiar, Julio C.
author_facet Aguiar, Julio C.
Di Rocco, Hector Omar
Mitnik, Dario Marcelo
author_role author
author2 Di Rocco, Hector Omar
Mitnik, Dario Marcelo
author2_role author
author
dc.subject.none.fl_str_mv Compton
topic Compton
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Experimental analysis of isotropic Compton profiles for beryllium, aluminum and titanium was performed to assess the radial core wavefunctions and pseudo-orbitals for valence electrons generated using a generalized gradient approximation based on norm-conserving pseudo-potential calculations. Compton profiles for the different core and valence electron shells are presented in tabulated electron momentum transfer values from q=0 to 9 a.u. Derivatives of the Compton profiles were also calculated to identify the Fermi momenta. Comparison of our results to previous experimental and theoretical calculations shows acceptable agreement in most cases. Our findings indicate that the Compton profiles for Be, Al and Ti are reasonably well described within the generalized gradient approximation.
Fil: Aguiar, Julio C.. Autoridad Regulatoria Nuclear; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Fisica Arroyo Seco; Argentina
Fil: Di Rocco, Hector Omar. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Fisica Arroyo Seco; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tandil. Centro de Investigaciones en Física e Ingeniería del Centro de la Provincia de Buenos Aires; Argentina
Fil: Mitnik, Dario Marcelo. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina
description Experimental analysis of isotropic Compton profiles for beryllium, aluminum and titanium was performed to assess the radial core wavefunctions and pseudo-orbitals for valence electrons generated using a generalized gradient approximation based on norm-conserving pseudo-potential calculations. Compton profiles for the different core and valence electron shells are presented in tabulated electron momentum transfer values from q=0 to 9 a.u. Derivatives of the Compton profiles were also calculated to identify the Fermi momenta. Comparison of our results to previous experimental and theoretical calculations shows acceptable agreement in most cases. Our findings indicate that the Compton profiles for Be, Al and Ti are reasonably well described within the generalized gradient approximation.
publishDate 2013
dc.date.none.fl_str_mv 2013-07
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/7078
Aguiar, Julio C.; Di Rocco, Hector Omar; Mitnik, Dario Marcelo; Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations; Elsevier; Journal of Physics and Chemistry of Solids; 74; 10; 7-2013; 1341-1348
0022-3697
url http://hdl.handle.net/11336/7078
identifier_str_mv Aguiar, Julio C.; Di Rocco, Hector Omar; Mitnik, Dario Marcelo; Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations; Elsevier; Journal of Physics and Chemistry of Solids; 74; 10; 7-2013; 1341-1348
0022-3697
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jpcs.2013.04.018
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022369713001790
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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